Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1,3-cyclohexanediones

来源 :Chinese Chemical Letters | 被引量 : 0次 | 上传用户:sairei
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The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step. The present paper employed density function theory to investigate two reaction pathways for isomerization of enol esters proposed by Yang (path a) and the present authors (path a), respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.
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